(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C34H29BrF4N6O4 — CID 23947748

About (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947748) has the molecular formula C34H29BrF4N6O4 and a molecular weight of 741.54 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947748
• Molecular Formula: C34H29BrF4N6O4
• Molecular Weight: 741.54 g/mol
• Exact Mass: 740.14
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2cc(F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C34H29BrF4N6O4/c35-28-8-3-2-7-27(28)30-33(19-23-6-1-4-9-29(23)43-45-40,42-31(49-30)22-10-12-26(13-11-22)48-15-5-14-46)32(47)44-41-20-21-16-24(34(37,38)39)18-25(36)17-21/h1-4,6-13,16-18,30,41,46H,5,14-15,19-20H2,(H,44,47)/t30-,33-/m0/s1
• InChIKey: WTFVOPQYNKHISH-DITALETJSA-N
• XLogP: 7.63
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.54
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947748) is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2cc(F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

What is the InChIKey of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is WTFVOPQYNKHISH-DITALETJSA-N. The full InChI is InChI=1S/C34H29BrF4N6O4/c35-28-8-3-2-7-27(28)30-33(19-23-6-1-4-9-29(23)43-45-40,42-31(49-30)22-10-12-26(13-11-22)48-15-5-14-46)32(47)44-41-20-21-16-24(34(37,38)39)18-25(36)17-21/h1-4,6-13,16-18,30,41,46H,5,14-15,19-20H2,(H,44,47)/t30-,33-/m0/s1.

What are the key properties of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 741.54 g/mol, XLogP of 7.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-N'-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).